N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine

C25H19ClF4N2S — CID 89174648

IUPACN-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine
SMILESC=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C25H19ClF4N2S/c1-15(31-12-4-11-25(28,29)30)16-7-10-23-21(13-16)32-24(18-9-8-17(26)14-20(18)27)19-5-2-3-6-22(19)33-23/h2-3,5-10,13-14,31H,1,4,11-12H2
InChIKeyBBZJTNVKIAWRLL-UHFFFAOYSA-N
MW490.95 g/mol
LogP8.02
Rot. Bonds6

About N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine

N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 89174648) has the molecular formula C25H19ClF4N2S and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine
PubChem CID89174648
Molecular FormulaC25H19ClF4N2S
Molecular Weight490.95 g/mol
Exact Mass490.09
IUPAC NameN-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine
SMILESC=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C25H19ClF4N2S/c1-15(31-12-4-11-25(28,29)30)16-7-10-23-21(13-16)32-24(18-9-8-17(26)14-20(18)27)19-5-2-3-6-22(19)33-23/h2-3,5-10,13-14,31H,1,4,11-12H2
InChIKeyBBZJTNVKIAWRLL-UHFFFAOYSA-N
XLogP8.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine (CID 89174648) is N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine is C=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.
What is the InChIKey of N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is BBZJTNVKIAWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2S/c1-15(31-12-4-11-25(28,29)30)16-7-10-23-21(13-16)32-24(18-9-8-17(26)14-20(18)27)19-5-2-3-6-22(19)33-23/h2-3,5-10,13-14,31H,1,4,11-12H2.
What are the key properties of N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine?
N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 490.95 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 89174648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).